methyl 7-oxo-9-[2-(pyridin-2-yl)ethoxy]-3-(thiophene-2-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 344500
• 分子式: C23H23N3O5S
• 平均质量: 453.51082
• 单一同位素质量: 453.13584185
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1sccc1)CC2)OCCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)c1cccs1
• InChI: InChI=1S/C23H23N3O5S/c1-30-23(29)21-17-7-10-25(22(28)19-6-4-14-32-19)11-12-26(17)20(27)15-18(21)31-13-8-16-5-2-3-9-24-16/h2-6,9,14-15H,7-8,10-13H2,1H3
• InChIKey: DUEFHHVHMFCUFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-9-[2-(pyridin-2-yl)ethoxy]-3-(thiophene-2-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 7-oxo-9-[2-(pyridin-2-yl)ethoxy]-3-(thiophene-2-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-9-[2-(2-pyridinyl)ethoxy]-3-(2-thienylcarbonyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.152258
• LogD (pH = 7.4): 1.3372029
• Log P: 1.3402126
• 摩尔折射率: 120.8043 cm^3
• 极化性: 45.195934 Å^3
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.38
• LOG S: -4.51
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 6